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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CNOH3 (1,2-oxaziridine)
1A C1
1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N
QCISD(T)=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6767 |
-0.3591 |
0.0175 |
|
-0.3335 |
0.6893 |
-0.0281 |
| N2 |
-0.7551 |
-0.4312 |
-0.1612 |
|
0.8722 |
-0.0941 |
0.1123 |
| O3 |
0.0001 |
0.8742 |
0.0185 |
|
-0.5174 |
-0.7034 |
0.0450 |
| H4 |
1.1196 |
-0.6647 |
0.9701 |
|
-0.5680 |
1.1548 |
-0.9901 |
| H5 |
1.2716 |
-0.5850 |
-0.8693 |
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-0.6246 |
1.2637 |
0.8533 |
| H6 |
-1.1665 |
-0.5708 |
0.7747 |
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1.2282 |
-0.2680 |
-0.8404 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4447 |
1.4067 |
1.0942 |
1.0915 |
2.0038 |
| N2 |
1.4447 |
|
1.5188 |
2.2021 |
2.1524 |
1.0318 |
| O3 |
1.4067 |
1.5188 |
| 2.1277 |
2.1294 |
2.0052 |
| H4 |
1.0942 |
2.2021 |
2.1277 |
| 1.8474 |
2.2964 |
| H5 |
1.0915 |
2.1524 |
2.1294 |
1.8474 |
| 2.9406 |
| H6 |
2.0038 |
1.0318 |
2.0052 |
2.2964 |
2.9406 |
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Maximum atom distance is 2.9406Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
56.609 |
|
C1 |
O3 |
N2 |
59.037 |
|
N2 |
C1 |
O3 |
64.354 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
106.840 |
|
N2 |
C1 |
H4 |
119.667 |
|
N2 |
C1 |
H5 |
115.431 |
|
O3 |
C1 |
H4 |
116.034 |
|
O3 |
C1 |
H5 |
116.373 |
|
O3 |
N2 |
H6 |
101.961 |
|
H4 |
C1 |
H5 |
115.399 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.